1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H29NO5 — CID 3405456

About 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3405456) has the molecular formula C34H29NO5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3405456
• Molecular Formula: C34H29NO5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)C3c3ccc(OCc4ccccc4)cc3)ccc2O1
• InChI: InChI=1S/C34H29NO5/c1-22-18-27-19-26(14-17-29(27)40-22)32(36)30-31(35(34(38)33(30)37)20-23-8-4-2-5-9-23)25-12-15-28(16-13-25)39-21-24-10-6-3-7-11-24/h2-17,19,22,31,36H,18,20-21H2,1H3
• InChIKey: SMVONXWOVPVOLR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3405456) is 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)C3c3ccc(OCc4ccccc4)cc3)ccc2O1.

What is the InChIKey of 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SMVONXWOVPVOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO5/c1-22-18-27-19-26(14-17-29(27)40-22)32(36)30-31(35(34(38)33(30)37)20-23-8-4-2-5-9-23)25-12-15-28(16-13-25)39-21-24-10-6-3-7-11-24/h2-17,19,22,31,36H,18,20-21H2,1H3.

What are the key properties of 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 531.61 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3405456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).